6450551
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255
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5.135
4.269
8.6793
9.2629
2.5369
9.6113
7.7331
7.7331
8.6793
6.8671
6.001
6.8671
6.001
4.269
8.99
3.403
4.269
9.9685
2.5369
3.403
3.403
2.5369
10.2791
11.2576
11.5683
2.5369
9.922
10.9005
6.8671
6.8671
5.4641
8.8719
8.5759
4.8059
10.3825
2
3.403
2
2
11.6717
12.175
1.9169
2.5369
3.1569
9.5079
11.0931
-1.6565
-3.1565
-1.4612
-0.6565
-3.1565
2.9998
-0.1565
-1.1565
0.1482
-1.6565
-1.1565
0.3435
-0.1565
-1.1565
1.0987
-1.6565
-0.1565
1.305
-1.1565
0.3435
-2.6565
-0.1565
2.2555
2.4617
3.4122
-4.1565
3.9503
4.1565
-2.2765
0.9635
0.1535
-2.0506
1.5602
0.1535
0.8435
-1.4665
0.9635
0.1535
-2.8465
2.0002
3.5401
-4.1565
-4.7765
-4.1565
4.4118
4.7458
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
557
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BA0004000000000000000000000000001600000003C608000000000005801FC00001E04180000000C08C1DE043EC1F2EB1008AA0335775400928420350A3018F9B93864D80820F2E0D5D184A50C609A00E8C9871888808E100000002006000020000000400C0000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]sulfanyl]benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-methyl-2-[[3-[(E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]thio]benzamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RITAVMQDGBJQJZ-FMIVXFBMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
386.120132
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H18N4OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
386.46952
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
96
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
386.120132
28
0
0
0
1
1
0
0
1
8